[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C17H16ClNO5S2 — CID 5116295

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H16ClNO5S2/c18-16-8-7-15(25-16)14(20)11-24-17(21)12-3-5-13(6-4-12)26(22,23)19-9-1-2-10-19/h3-8H,1-2,9-11H2
InChIKeyMCQNCZRFLONYGM-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.23
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 5116295) has the molecular formula C17H16ClNO5S2 and a molecular weight of 413.90 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID5116295
Molecular FormulaC17H16ClNO5S2
Molecular Weight413.90 g/mol
Exact Mass413.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H16ClNO5S2/c18-16-8-7-15(25-16)14(20)11-24-17(21)12-3-5-13(6-4-12)26(22,23)19-9-1-2-10-19/h3-8H,1-2,9-11H2
InChIKeyMCQNCZRFLONYGM-UHFFFAOYSA-N
XLogP3.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 30927505
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 5116295) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MCQNCZRFLONYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S2/c18-16-8-7-15(25-16)14(20)11-24-17(21)12-3-5-13(6-4-12)26(22,23)19-9-1-2-10-19/h3-8H,1-2,9-11H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 413.90 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 5116295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).